trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol

C13H14ClN3O — CID 167292889

IUPACtrans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@@H](Nc2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C13H14ClN3O/c14-12-10-3-1-2-4-11(10)13(17-16-12)15-8-5-6-9(18)7-8/h1-4,8-9,18H,5-7H2,(H,15,17)/t8-,9-/m1/s1
InChIKeyCDOFMSDEPNPLPI-RKDXNWHRSA-N
MW263.73 g/mol
LogP2.61
Rot. Bonds2

About trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol

trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol (PubChem CID 167292889) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol
PubChem CID167292889
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Nametrans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@@H](Nc2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C13H14ClN3O/c14-12-10-3-1-2-4-11(10)13(17-16-12)15-8-5-6-9(18)7-8/h1-4,8-9,18H,5-7H2,(H,15,17)/t8-,9-/m1/s1
InChIKeyCDOFMSDEPNPLPI-RKDXNWHRSA-N
XLogP2.61
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol (CID 167292889) is trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol is O[C@@H]1CC[C@@H](Nc2nnc(Cl)c3ccccc23)C1.
What is the InChIKey of trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol?
The InChIKey is CDOFMSDEPNPLPI-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-12-10-3-1-2-4-11(10)13(17-16-12)15-8-5-6-9(18)7-8/h1-4,8-9,18H,5-7H2,(H,15,17)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol?
trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol has a molecular weight of 263.73 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(4-chlorophthalazin-1-yl)amino]cyclopentan-1-ol is sourced from PubChem (CID 167292889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).